7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one

C16H12ClF3N4O2 — CID 171842575

IUPAC7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one
SMILESO=c1[nH]c2cc3c(nc2[nH]1)CCN(c1ccc(OC(F)(F)F)cc1Cl)C3
InChIInChI=1S/C16H12ClF3N4O2/c17-10-6-9(26-16(18,19)20)1-2-13(10)24-4-3-11-8(7-24)5-12-14(21-11)23-15(25)22-12/h1-2,5-6H,3-4,7H2,(H2,21,22,23,25)
InChIKeyABERFOOPQTXHFQ-UHFFFAOYSA-N
MW384.75 g/mol
LogP3.37
Rot. Bonds2

About 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one

7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one (PubChem CID 171842575) has the molecular formula C16H12ClF3N4O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one
PubChem CID171842575
Molecular FormulaC16H12ClF3N4O2
Molecular Weight384.75 g/mol
Exact Mass384.06
IUPAC Name7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one
SMILESO=c1[nH]c2cc3c(nc2[nH]1)CCN(c1ccc(OC(F)(F)F)cc1Cl)C3
InChIInChI=1S/C16H12ClF3N4O2/c17-10-6-9(26-16(18,19)20)1-2-13(10)24-4-3-11-8(7-24)5-12-14(21-11)23-15(25)22-12/h1-2,5-6H,3-4,7H2,(H2,21,22,23,25)
InChIKeyABERFOOPQTXHFQ-UHFFFAOYSA-N
XLogP3.37
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one?
The IUPAC name of 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one (CID 171842575) is 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one.
What is the SMILES notation for 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one?
The canonical SMILES for 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one is O=c1[nH]c2cc3c(nc2[nH]1)CCN(c1ccc(OC(F)(F)F)cc1Cl)C3.
What is the InChIKey of 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one?
The InChIKey is ABERFOOPQTXHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2/c17-10-6-9(26-16(18,19)20)1-2-13(10)24-4-3-11-8(7-24)5-12-14(21-11)23-15(25)22-12/h1-2,5-6H,3-4,7H2,(H2,21,22,23,25).
What are the key properties of 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one?
7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one has a molecular weight of 384.75 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one is sourced from PubChem (CID 171842575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).